Ab initio quantum dynamics study of rotationally inelastic scattering of glycine by hydrogen atom

Da W. Zhang; Ming L. Wang; J. Z.H. Zhang

doi:10.1063/1.1535892

Ab initio quantum dynamics study of rotationally inelastic scattering of glycine by hydrogen atom

Da W. Zhang, Ming L. Wang, J. Z.H. Zhang

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

A three-dimensional rotationally inelastic scattering model for hydrogen-glycine was established in which the glycine is treated as a rigid rotor with geometries fixed at its energy minimum. A three-dimensional potential energy surface was constructed based on the local numerical fitting of energy points obtained from a B3YLP DFT calculation. Time-dependent quantum scattering calculations were carried out and state-to-state rotational transition probability was obtained.

Original language	English (US)
Pages (from-to)	2716-2722
Number of pages	7
Journal	Journal of Chemical Physics
Volume	118
Issue number	6
DOIs	https://doi.org/10.1063/1.1535892
State	Published - Feb 8 2003

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1535892

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abstract = "A three-dimensional rotationally inelastic scattering model for hydrogen-glycine was established in which the glycine is treated as a rigid rotor with geometries fixed at its energy minimum. A three-dimensional potential energy surface was constructed based on the local numerical fitting of energy points obtained from a B3YLP DFT calculation. Time-dependent quantum scattering calculations were carried out and state-to-state rotational transition probability was obtained.",

author = "Zhang, {Da W.} and Wang, {Ming L.} and Zhang, {J. Z.H.}",

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N2 - A three-dimensional rotationally inelastic scattering model for hydrogen-glycine was established in which the glycine is treated as a rigid rotor with geometries fixed at its energy minimum. A three-dimensional potential energy surface was constructed based on the local numerical fitting of energy points obtained from a B3YLP DFT calculation. Time-dependent quantum scattering calculations were carried out and state-to-state rotational transition probability was obtained.

AB - A three-dimensional rotationally inelastic scattering model for hydrogen-glycine was established in which the glycine is treated as a rigid rotor with geometries fixed at its energy minimum. A three-dimensional potential energy surface was constructed based on the local numerical fitting of energy points obtained from a B3YLP DFT calculation. Time-dependent quantum scattering calculations were carried out and state-to-state rotational transition probability was obtained.

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Ab initio quantum dynamics study of rotationally inelastic scattering of glycine by hydrogen atom

Abstract

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